Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 112 30 5388 5346 770 Max 113 113 31 5393 5364 775 Sum 4049 4041 1109 194039 192815 27825 bravais-lattice index = 14 lattice parameter (alat) = 12.5956 a.u. unit-cell volume = 1998.2766 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 324.00 number of Kohn-Sham states= 388 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.595591 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Co 17.00 58.93320 Co( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops. (no inversion) found (21 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.2500000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.2500000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group O (432) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' -3C2 -6C2' G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 194039 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 192815 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.93 Mb ( 1340, 388) NL pseudopotentials 7.52 Mb ( 670, 736) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5393) G-vector shells 0.01 Mb ( 920) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 31.73 Mb ( 1340, 1552) Each subspace H/S matrix 2.30 Mb ( 388, 388) Each matrix 8.71 Mb ( 736, 2, 388) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 323.98689, renormalised to 324.00000 Starting wfc are 432 randomized atomic wfcs total cpu time spent up to now is 15.6 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 72.7 secs total energy = -3998.70666535 Ry Harris-Foulkes estimate = -4006.81843225 Ry estimated scf accuracy < 9.73835223 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 3.6 total cpu time spent up to now is 147.0 secs total energy = -3996.64333125 Ry Harris-Foulkes estimate = -4026.47052008 Ry estimated scf accuracy < 111.03525116 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 4.8 total cpu time spent up to now is 226.0 secs total energy = -4005.00365427 Ry Harris-Foulkes estimate = -4005.43272990 Ry estimated scf accuracy < 0.83136295 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 3.2 total cpu time spent up to now is 280.0 secs total energy = -4005.04560701 Ry Harris-Foulkes estimate = -4005.35642680 Ry estimated scf accuracy < 2.75122212 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 1.3 total cpu time spent up to now is 314.4 secs total energy = -4005.20020366 Ry Harris-Foulkes estimate = -4005.20620459 Ry estimated scf accuracy < 0.05401695 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 4.1 total cpu time spent up to now is 376.5 secs total energy = -4005.17279349 Ry Harris-Foulkes estimate = -4005.22284320 Ry estimated scf accuracy < 0.45006439 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 2.1 total cpu time spent up to now is 418.6 secs total energy = -4005.19823899 Ry Harris-Foulkes estimate = -4005.20328523 Ry estimated scf accuracy < 0.02945114 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-06, avg # of iterations = 1.2 total cpu time spent up to now is 452.8 secs total energy = -4005.20067197 Ry Harris-Foulkes estimate = -4005.20331453 Ry estimated scf accuracy < 0.02822452 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 486.3 secs total energy = -4005.20201737 Ry Harris-Foulkes estimate = -4005.20201159 Ry estimated scf accuracy < 0.00001344 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 4.1 total cpu time spent up to now is 562.5 secs total energy = -4005.20197647 Ry Harris-Foulkes estimate = -4005.20205919 Ry estimated scf accuracy < 0.00083720 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 616.5 secs total energy = -4005.20202055 Ry Harris-Foulkes estimate = -4005.20202178 Ry estimated scf accuracy < 0.00001358 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 651.1 secs total energy = -4005.20202110 Ry Harris-Foulkes estimate = -4005.20202111 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 4.0 total cpu time spent up to now is 713.6 secs total energy = -4005.20202112 Ry Harris-Foulkes estimate = -4005.20202112 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-12, avg # of iterations = 1.0 total cpu time spent up to now is 747.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24111 PWs) bands (ev): -71.6412 -71.6412 -71.6295 -71.6295 -71.6295 -71.6295 -71.6295 -71.6295 -71.6174 -71.6174 -71.6174 -71.6174 -71.6174 -71.6174 -71.6056 -71.6056 -41.1992 -41.1992 -41.0859 -41.0859 -41.0859 -41.0859 -41.0858 -41.0858 -41.0858 -41.0858 -41.0858 -41.0858 -41.0858 -41.0858 -41.0192 -41.0192 -41.0192 -41.0192 -41.0192 -41.0192 -41.0023 -41.0023 -41.0023 -41.0023 -37.3293 -37.3293 -37.3052 -37.3052 -37.3052 -37.3052 -37.3041 -37.3041 -37.2800 -37.2800 -37.2800 -37.2800 -37.2792 -37.2792 -37.2546 -37.2546 -35.6131 -35.6131 -35.6131 -35.6131 -35.6030 -35.6030 -35.6030 -35.6030 -35.5801 -35.5801 -35.5772 -35.5772 -35.5772 -35.5772 -35.5549 -35.5549 -35.5443 -35.5443 -35.5277 -35.5277 -35.5277 -35.5277 -35.5171 -35.5171 -35.5082 -35.5082 -35.5082 -35.5082 -35.4983 -35.4983 -35.4983 -35.4983 -17.0928 -17.0928 -17.0928 -17.0928 -17.0865 -17.0865 -17.0320 -17.0320 -17.0320 -17.0320 -16.9467 -16.9467 -16.9212 -16.9212 -16.9212 -16.9212 -16.8814 -16.8814 -16.8575 -16.8575 -16.8575 -16.8575 -16.6239 -16.6239 -14.8984 -14.8984 -14.8797 -14.8797 -14.7506 -14.7506 -14.7506 -14.7506 -14.7021 -14.7021 -14.5675 -14.5675 -14.5675 -14.5675 -14.5552 -14.5552 -14.4584 -14.4584 -14.4584 -14.4584 -14.4498 -14.4498 -14.4462 -14.4462 -14.3728 -14.3728 -14.3728 -14.3728 -14.2466 -14.2466 -14.2466 -14.2466 -14.2241 -14.2241 -14.2241 -14.2241 -14.2125 -14.2125 -14.1156 -14.1156 -14.0937 -14.0937 -14.0937 -14.0937 -14.0214 -14.0214 -14.0214 -14.0214 2.8827 2.8827 4.2829 4.2829 4.2829 4.2829 4.3058 4.3058 12.2703 12.2703 12.2930 12.2930 12.2930 12.2930 13.0701 13.0701 13.0701 13.0701 13.0761 13.0761 13.2889 13.2889 13.2889 13.2889 13.2930 13.2930 14.4643 14.4643 14.4643 14.4643 14.5361 14.5361 15.7724 15.7724 15.9635 15.9635 15.9635 15.9635 15.9896 15.9896 16.1761 16.1761 16.1761 16.1761 16.1952 16.1952 16.4090 16.4090 16.4090 16.4090 16.4100 16.4100 16.5081 16.5081 16.5081 16.5081 16.5270 16.5270 16.8031 16.8031 16.8200 16.8200 16.8200 16.8200 16.9181 16.9181 16.9181 16.9181 16.9189 16.9189 17.1180 17.1180 17.1180 17.1180 17.1327 17.1327 17.2267 17.2267 17.4582 17.4582 17.4582 17.4582 17.5623 17.5623 17.5623 17.5623 17.5630 17.5630 17.7787 17.7787 17.7787 17.7787 17.8508 17.8508 17.8508 17.8508 17.8512 17.8512 18.2255 18.2255 18.2255 18.2255 18.2602 18.2602 18.2669 18.2669 18.3290 18.3290 18.3290 18.3290 18.3573 18.3573 18.5020 18.5020 18.5020 18.5020 18.5762 18.5762 18.5762 18.5762 18.6153 18.6153 18.7511 18.7511 18.7511 18.7511 18.8033 18.8033 18.9902 18.9902 18.9902 18.9902 19.0998 19.0998 19.1154 19.1154 19.5051 19.5051 19.5051 19.5051 19.5438 19.5438 19.5438 19.5438 19.5566 19.5566 19.8301 19.8301 19.8301 19.8301 19.8313 19.8313 19.8638 19.8638 19.8751 19.8751 19.8751 19.8751 20.0882 20.0882 20.1517 20.1517 20.1517 20.1517 20.1523 20.1523 20.2562 20.2562 20.2562 20.2562 20.6018 20.6018 20.6166 20.6166 20.6166 20.6166 20.7231 20.7231 21.2768 21.2768 21.2768 21.2768 21.3289 21.3289 21.3289 21.3289 21.3684 21.3684 21.3767 21.3767 21.4446 21.4446 21.4446 21.4446 21.6840 21.6840 21.6915 21.6915 21.6915 21.6915 21.8216 21.8216 21.8216 21.8216 21.8299 21.8299 21.8706 21.8706 21.8706 21.8706 22.1143 22.1143 22.1257 22.1257 22.1257 22.1257 22.7235 22.7235 22.7519 22.7519 22.7519 22.7519 23.2950 23.2950 23.3675 23.3675 23.3675 23.3675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9004 0.9004 0.0780 0.0780 0.0780 0.0780 0.0748 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 24136 PWs) bands (ev): -71.6401 -71.6401 -71.6341 -71.6341 -71.6285 -71.6285 -71.6248 -71.6248 -71.6222 -71.6222 -71.6184 -71.6184 -71.6133 -71.6133 -71.6072 -71.6072 -41.1897 -41.1897 -41.1258 -41.1258 -41.0933 -41.0932 -41.0884 -41.0884 -41.0809 -41.0809 -41.0708 -41.0708 -41.0597 -41.0597 -41.0294 -41.0294 -41.0265 -41.0265 -41.0076 -41.0076 -41.0029 -41.0029 -41.0015 -41.0015 -37.3277 -37.3277 -37.3146 -37.3143 -37.3032 -37.3028 -37.2958 -37.2949 -37.2899 -37.2892 -37.2819 -37.2814 -37.2701 -37.2698 -37.2564 -37.2563 -35.6178 -35.6178 -35.6133 -35.6111 -35.6068 -35.6049 -35.5989 -35.5903 -35.5838 -35.5824 -35.5818 -35.5767 -35.5717 -35.5667 -35.5613 -35.5508 -35.5493 -35.5413 -35.5387 -35.5312 -35.5260 -35.5200 -35.5189 -35.5173 -35.5150 -35.5096 -35.5051 -35.5030 -35.5027 -35.4995 -35.4949 -35.4948 -17.1180 -17.1114 -17.1065 -17.0829 -17.0748 -17.0570 -17.0509 -17.0397 -17.0112 -16.9986 -16.9796 -16.9787 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16.7192 16.7237 16.8476 16.8639 16.8872 16.8895 16.8973 16.8980 17.0412 17.0514 17.1144 17.1176 17.1192 17.1229 17.2529 17.2609 17.3234 17.3288 17.4118 17.4222 17.4359 17.4448 17.5638 17.5664 17.5983 17.5992 17.6041 17.6097 17.6997 17.7017 17.7638 17.7691 17.7911 17.8118 17.8490 17.8574 17.8586 17.8628 17.8694 17.8839 18.0212 18.0262 18.0868 18.1018 18.1034 18.1152 18.1674 18.1859 18.2283 18.2436 18.2924 18.3045 18.3768 18.3900 18.4239 18.4477 18.5383 18.5424 18.6700 18.6802 18.7114 18.7586 18.7591 18.7674 18.7743 18.7835 18.8947 18.8993 18.9074 18.9440 18.9537 18.9614 19.0396 19.0483 19.0742 19.0914 19.1059 19.1385 19.4396 19.4548 19.5041 19.5064 19.5104 19.5190 19.5685 19.6034 19.6300 19.6303 19.6308 19.6528 19.6712 19.6777 19.6882 19.7016 19.8060 19.8238 19.8448 19.8630 19.8683 19.8737 20.0081 20.0087 20.0436 20.0537 20.1335 20.1549 20.1680 20.1980 20.2800 20.3048 20.3777 20.3843 20.4569 20.5131 20.5911 20.6282 20.7057 20.7400 20.8068 20.8228 20.9011 20.9393 20.9542 20.9753 21.1471 21.1778 21.1840 21.1929 21.3090 21.3298 21.3730 21.4184 21.4285 21.4623 21.5151 21.5436 21.6498 21.6784 21.8339 21.8352 21.8492 21.8635 21.8647 21.8850 21.9317 21.9607 21.9658 21.9682 21.9930 22.0254 22.0496 22.0675 22.2621 22.2627 22.2667 22.3385 22.4021 22.4030 22.5755 22.5856 22.6645 22.6959 22.8050 22.8355 23.0856 23.1072 23.2940 23.3347 23.3430 23.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9958 0.9913 0.2439 0.0626 0.0250 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 24124 PWs) bands (ev): -71.6378 -71.6378 -71.6378 -71.6378 -71.6258 -71.6258 -71.6258 -71.6258 -71.6208 -71.6208 -71.6208 -71.6208 -71.6097 -71.6097 -71.6097 -71.6097 -41.1634 -41.1634 -41.1634 -41.1634 -41.0929 -41.0929 -41.0928 -41.0928 -41.0686 -41.0686 -41.0686 -41.0686 -41.0491 -41.0491 -41.0491 -41.0491 -41.0124 -41.0124 -41.0124 -41.0124 -41.0018 -41.0018 -41.0018 -41.0018 -37.3225 -37.3225 -37.3224 -37.3224 -37.2981 -37.2981 -37.2973 -37.2973 -37.2876 -37.2876 -37.2867 -37.2867 -37.2617 -37.2617 -37.2617 -37.2617 -35.6186 -35.6186 -35.6167 -35.6167 -35.6011 -35.6011 -35.5949 -35.5949 -35.5831 -35.5831 -35.5773 -35.5773 -35.5667 -35.5667 -35.5535 -35.5535 -35.5520 -35.5520 -35.5345 -35.5345 -35.5259 -35.5259 -35.5153 -35.5153 -35.5129 -35.5129 -35.5073 -35.5073 -35.4973 -35.4973 -35.4943 -35.4943 -17.1165 -17.1165 -17.1105 -17.1105 -17.0727 -17.0727 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16.5576 16.6195 16.6195 16.6270 16.6270 16.8111 16.8111 16.8152 16.8152 16.8334 16.8334 16.8403 16.8403 16.9902 16.9902 16.9965 16.9965 17.1890 17.1890 17.2107 17.2107 17.4375 17.4375 17.4415 17.4415 17.5541 17.5541 17.5591 17.5591 17.5924 17.5924 17.5974 17.5974 17.6873 17.6873 17.7089 17.7089 17.7195 17.7195 17.7326 17.7326 17.8035 17.8035 17.8164 17.8164 17.9466 17.9466 17.9467 17.9467 17.9584 17.9584 17.9735 17.9735 18.2860 18.2860 18.2896 18.2896 18.3699 18.3699 18.3730 18.3730 18.3763 18.3763 18.4208 18.4208 18.6849 18.6849 18.6922 18.6922 18.7162 18.7162 18.7332 18.7332 18.9948 18.9948 19.0616 19.0616 19.0925 19.0925 19.1048 19.1048 19.2423 19.2423 19.2944 19.2944 19.3251 19.3251 19.3277 19.3277 19.4790 19.4790 19.5138 19.5138 19.5687 19.5687 19.5982 19.5982 19.6357 19.6357 19.6562 19.6562 19.7538 19.7538 19.7660 19.7660 20.0575 20.0575 20.0750 20.0750 20.0932 20.0932 20.1043 20.1043 20.1927 20.1927 20.1966 20.1966 20.4408 20.4408 20.4497 20.4497 20.4616 20.4616 20.4821 20.4821 20.7625 20.7625 20.8136 20.8136 21.0776 21.0776 21.0935 21.0935 21.1437 21.1437 21.1848 21.1848 21.3345 21.3345 21.3714 21.3714 21.8357 21.8357 21.8479 21.8479 21.9090 21.9090 21.9101 21.9101 21.9481 21.9481 21.9787 21.9787 21.9872 21.9872 21.9919 21.9919 22.3087 22.3087 22.3134 22.3134 22.3971 22.3971 22.3990 22.3990 22.5488 22.5488 22.5728 22.5728 22.7096 22.7096 22.7262 22.7262 23.4623 23.4623 23.4855 23.4855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.9597 0.9597 0.8614 0.8614 0.7344 0.7344 0.0042 0.0042 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 24139 PWs) bands (ev): -71.6392 -71.6392 -71.6345 -71.6345 -71.6294 -71.6294 -71.6245 -71.6245 -71.6225 -71.6225 -71.6179 -71.6179 -71.6126 -71.6126 -71.6081 -71.6081 -41.1810 -41.1810 -41.1289 -41.1289 -41.1114 -41.1114 -41.0940 -41.0940 -41.0781 -41.0781 -41.0588 -41.0588 -41.0577 -41.0577 -41.0298 -41.0298 -41.0265 -41.0264 -41.0084 -41.0084 -41.0017 -41.0017 -41.0001 -41.0001 -37.3261 -37.3260 -37.3165 -37.3159 -37.3052 -37.3051 -37.2953 -37.2948 -37.2902 -37.2896 -37.2798 -37.2797 -37.2682 -37.2678 -37.2580 -37.2579 -35.6197 -35.6195 -35.6168 -35.6155 -35.6021 -35.6007 -35.5934 -35.5907 -35.5837 -35.5830 -35.5813 -35.5751 -35.5730 -35.5648 -35.5608 -35.5532 -35.5490 -35.5438 -35.5364 -35.5346 -35.5258 -35.5209 -35.5192 -35.5160 -35.5139 -35.5133 -35.5087 -35.5064 -35.4985 -35.4967 -35.4938 -35.4935 -17.1299 -17.1173 -17.1076 -17.0822 -17.0701 -17.0650 -17.0477 -17.0308 -17.0175 -17.0011 -16.9782 -16.9721 -16.9538 -16.9295 -16.9235 -16.9146 -16.8847 -16.8684 -16.8427 -16.8360 -16.7963 -16.7858 -16.6692 -16.6680 -14.9182 -14.8764 -14.8575 -14.8013 -14.7835 -14.7485 -14.7478 -14.7372 -14.7291 -14.6433 -14.6340 -14.6077 -14.5973 -14.5687 -14.5300 -14.5222 -14.5076 -14.5005 -14.4812 -14.4795 -14.4570 -14.4384 -14.4368 -14.4271 -14.3727 -14.3610 -14.3402 -14.3266 -14.3086 -14.3011 -14.2728 -14.2537 -14.2273 -14.2117 -14.1797 -14.1784 -14.1731 -14.1674 -14.1462 -14.1132 -14.1009 -14.0952 -14.0816 -14.0762 -14.0557 -14.0425 -14.0314 -14.0158 3.1637 3.1639 3.8234 3.8325 4.2571 4.2580 4.4446 4.4572 11.9090 11.9119 12.2794 12.2802 12.7350 12.7521 12.9606 12.9757 13.0461 13.0551 13.2674 13.2910 13.4475 13.4476 13.7674 13.7741 13.9194 13.9233 14.2215 14.2229 14.2893 14.3289 14.4634 14.4875 15.0146 15.0162 15.3601 15.3608 15.4280 15.4465 15.7183 15.7222 15.7487 15.7575 15.8805 15.8826 16.2474 16.2496 16.2794 16.2805 16.4208 16.4214 16.5507 16.5539 16.5577 16.5654 16.6082 16.6094 16.7015 16.7044 16.7509 16.7534 16.8928 16.8944 16.9173 16.9268 16.9706 16.9771 17.1251 17.1344 17.1455 17.1493 17.1839 17.1894 17.2656 17.2747 17.3872 17.3879 17.4100 17.4149 17.5216 17.5228 17.5579 17.5601 17.5953 17.6006 17.6739 17.6826 17.7578 17.7584 17.7687 17.7777 17.8367 17.8446 17.8768 17.8773 17.8940 17.9133 17.9353 17.9401 18.0369 18.0391 18.0418 18.0546 18.1942 18.2054 18.2309 18.2374 18.2608 18.2692 18.3078 18.3291 18.3359 18.3471 18.4332 18.4336 18.5797 18.5969 18.6228 18.6279 18.6499 18.6737 18.7452 18.7523 18.8654 18.9073 18.9080 18.9255 18.9484 18.9671 18.9766 19.0136 19.0337 19.0378 19.0987 19.1285 19.1311 19.1734 19.3133 19.3222 19.4592 19.4627 19.5067 19.5246 19.5341 19.5363 19.6082 19.6177 19.6250 19.6542 19.6959 19.7085 19.7373 19.7458 19.7508 19.7595 19.8439 19.8686 19.8724 19.8810 19.9669 19.9760 20.0318 20.0356 20.0848 20.1042 20.1519 20.1550 20.1777 20.1884 20.3794 20.4060 20.4475 20.4655 20.5464 20.5732 20.5933 20.6172 20.8488 20.8826 20.9827 20.9977 21.0731 21.1014 21.1166 21.1260 21.1550 21.1859 21.2285 21.2328 21.4223 21.4280 21.5534 21.5667 21.5802 21.5924 21.6019 21.6129 21.6834 21.7190 21.7992 21.8352 21.8703 21.8738 21.9630 21.9868 21.9994 22.0110 22.1276 22.1381 22.1840 22.2003 22.2938 22.3263 22.3404 22.3646 22.4033 22.4281 22.4988 22.5045 22.7735 22.7956 22.8235 22.8480 23.1519 23.1869 23.1982 23.2083 23.2880 23.2900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9977 0.9202 0.7347 0.0769 0.0625 0.0123 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 24140 PWs) bands (ev): -71.6373 -71.6373 -71.6373 -71.6373 -71.6277 -71.6277 -71.6277 -71.6277 -71.6193 -71.6193 -71.6193 -71.6193 -71.6100 -71.6100 -71.6100 -71.6100 -41.1571 -41.1571 -41.1571 -41.1571 -41.1060 -41.1060 -41.1059 -41.1059 -41.0682 -41.0682 -41.0682 -41.0682 -41.0438 -41.0438 -41.0438 -41.0438 -41.0121 -41.0121 -41.0121 -41.0121 -41.0009 -41.0009 -41.0009 -41.0009 -37.3216 -37.3216 -37.3214 -37.3214 -37.3021 -37.3021 -37.3018 -37.3018 -37.2832 -37.2832 -37.2828 -37.2828 -37.2627 -37.2627 -37.2626 -37.2626 -35.6204 -35.6204 -35.6193 -35.6193 -35.5962 -35.5962 -35.5921 -35.5921 -35.5845 -35.5845 -35.5765 -35.5765 -35.5688 -35.5688 -35.5567 -35.5567 -35.5482 -35.5482 -35.5344 -35.5344 -35.5263 -35.5263 -35.5161 -35.5161 -35.5137 -35.5137 -35.5105 -35.5105 -35.4949 -35.4949 -35.4933 -35.4933 -17.1249 -17.1249 -17.1090 -17.1090 -17.0658 -17.0658 -17.0414 -17.0414 -16.9973 -16.9973 -16.9689 -16.9689 -16.9506 -16.9506 -16.9302 -16.9302 -16.8588 -16.8588 -16.8452 -16.8452 -16.7293 -16.7293 -16.7250 -16.7250 -14.8962 -14.8962 -14.8278 -14.8278 -14.7609 -14.7609 -14.7298 -14.7298 -14.6822 -14.6822 -14.6274 -14.6274 -14.5779 -14.5779 -14.5584 -14.5584 -14.5071 -14.5071 -14.4909 -14.4909 -14.4480 -14.4480 -14.4066 -14.4066 -14.3779 -14.3779 -14.3509 -14.3509 -14.2711 -14.2711 -14.2479 -14.2479 -14.2291 -14.2291 -14.2053 -14.2053 -14.1511 -14.1511 -14.1350 -14.1350 -14.1006 -14.1006 -14.0754 -14.0754 -14.0465 -14.0465 -14.0288 -14.0288 3.4958 3.4958 3.5009 3.5009 4.3260 4.3260 4.3461 4.3461 12.1012 12.1012 12.1159 12.1159 12.8643 12.8643 12.8716 12.8716 13.3558 13.3558 13.3793 13.3793 13.5346 13.5346 13.5540 13.5540 14.1254 14.1254 14.1550 14.1550 14.5190 14.5190 14.5419 14.5419 14.7085 14.7085 14.7427 14.7427 15.4993 15.4993 15.5080 15.5080 15.7200 15.7200 15.7264 15.7264 16.1649 16.1649 16.1659 16.1659 16.5440 16.5440 16.5478 16.5478 16.6644 16.6644 16.6720 16.6720 16.7530 16.7530 16.7611 16.7611 16.8780 16.8780 16.8818 16.8818 17.0261 17.0261 17.0373 17.0373 17.1898 17.1898 17.1981 17.1981 17.3508 17.3508 17.3557 17.3557 17.5047 17.5047 17.5111 17.5111 17.6161 17.6161 17.6212 17.6212 17.7731 17.7731 17.7803 17.7803 17.8097 17.8097 17.8142 17.8142 17.9028 17.9028 17.9126 17.9126 18.0613 18.0613 18.0752 18.0752 18.0929 18.0929 18.1090 18.1090 18.2457 18.2457 18.2688 18.2688 18.3559 18.3559 18.3719 18.3719 18.4649 18.4649 18.4918 18.4918 18.7335 18.7335 18.7483 18.7483 18.7602 18.7602 18.7941 18.7941 18.9211 18.9211 18.9437 18.9437 19.0225 19.0225 19.0621 19.0621 19.1575 19.1575 19.1839 19.1839 19.3184 19.3184 19.3623 19.3623 19.4584 19.4584 19.4919 19.4919 19.6112 19.6112 19.6167 19.6167 19.6648 19.6648 19.6803 19.6803 19.8114 19.8114 19.8294 19.8294 19.9320 19.9320 19.9649 19.9649 20.0647 20.0647 20.0857 20.0857 20.1998 20.1998 20.2162 20.2162 20.3033 20.3033 20.3244 20.3244 20.5609 20.5609 20.5898 20.5898 20.8712 20.8712 20.8902 20.8902 21.0387 21.0387 21.0681 21.0681 21.2698 21.2698 21.2887 21.2887 21.3710 21.3710 21.3954 21.3954 21.7037 21.7037 21.7375 21.7375 21.8490 21.8490 21.8770 21.8770 21.9256 21.9256 21.9382 21.9382 21.9869 21.9869 22.0445 22.0445 22.2217 22.2217 22.2454 22.2454 22.3356 22.3356 22.3467 22.3467 22.6899 22.6899 22.7035 22.7035 22.8099 22.8099 22.8387 22.8387 23.4516 23.4516 23.4666 23.4666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9806 0.9806 0.9154 0.9154 0.0025 0.0025 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 24028 PWs) bands (ev): -71.6363 -71.6363 -71.6363 -71.6363 -71.6286 -71.6286 -71.6286 -71.6286 -71.6174 -71.6174 -71.6174 -71.6174 -71.6098 -71.6098 -71.6098 -71.6098 -41.1469 -41.1469 -41.1469 -41.1469 -41.1218 -41.1218 -41.1218 -41.1218 -41.0654 -41.0654 -41.0654 -41.0654 -41.0441 -41.0441 -41.0441 -41.0441 -41.0070 -41.0070 -41.0070 -41.0070 -41.0030 -41.0030 -41.0030 -41.0030 -37.3200 -37.3200 -37.3200 -37.3200 -37.3051 -37.3051 -37.3051 -37.3051 -37.2795 -37.2795 -37.2795 -37.2795 -37.2637 -37.2637 -37.2637 -37.2637 -35.6214 -35.6214 -35.6214 -35.6214 -35.5905 -35.5905 -35.5905 -35.5905 -35.5816 -35.5816 -35.5816 -35.5816 -35.5645 -35.5645 -35.5645 -35.5645 -35.5394 -35.5394 -35.5394 -35.5394 -35.5224 -35.5224 -35.5224 -35.5224 -35.5124 -35.5124 -35.5124 -35.5124 -35.4927 -35.4927 -35.4927 -35.4927 -17.1207 -17.1207 -17.1207 -17.1207 -17.0569 -17.0569 -17.0569 -17.0569 -16.9824 -16.9824 -16.9824 -16.9824 -16.9444 -16.9444 -16.9444 -16.9444 -16.8150 -16.8150 -16.8150 -16.8150 -16.7542 -16.7542 -16.7542 -16.7542 -14.8677 -14.8677 -14.8677 -14.8677 -14.7321 -14.7321 -14.7321 -14.7321 -14.6328 -14.6328 -14.6328 -14.6328 -14.5974 -14.5974 -14.5974 -14.5974 -14.5119 -14.5119 -14.5119 -14.5119 -14.4192 -14.4192 -14.4192 -14.4192 -14.3482 -14.3482 -14.3482 -14.3482 -14.2929 -14.2929 -14.2929 -14.2929 -14.1818 -14.1818 -14.1818 -14.1818 -14.1429 -14.1429 -14.1429 -14.1429 -14.1112 -14.1112 -14.1112 -14.1112 -14.0282 -14.0282 -14.0282 -14.0282 3.5958 3.5958 3.5958 3.5958 4.2187 4.2187 4.2187 4.2187 12.5621 12.5621 12.5621 12.5621 12.8846 12.8846 12.8846 12.8846 12.9278 12.9278 12.9278 12.9278 13.3685 13.3685 13.3685 13.3685 14.2836 14.2836 14.2836 14.2836 14.7801 14.7801 14.7801 14.7801 14.9372 14.9372 14.9372 14.9372 14.9741 14.9741 14.9741 14.9741 15.7084 15.7084 15.7084 15.7084 15.9840 15.9840 15.9840 15.9840 16.4637 16.4637 16.4637 16.4637 16.7507 16.7507 16.7507 16.7507 16.8018 16.8018 16.8018 16.8018 16.8682 16.8682 16.8682 16.8682 16.9170 16.9170 16.9170 16.9170 17.1686 17.1686 17.1686 17.1686 17.4227 17.4227 17.4227 17.4227 17.5276 17.5276 17.5276 17.5276 17.6410 17.6410 17.6410 17.6410 17.8001 17.8001 17.8001 17.8001 17.9587 17.9587 17.9587 17.9587 18.0079 18.0079 18.0079 18.0079 18.0483 18.0483 18.0483 18.0483 18.2477 18.2477 18.2477 18.2477 18.3438 18.3438 18.3438 18.3438 18.4249 18.4249 18.4249 18.4249 18.4662 18.4662 18.4662 18.4662 18.6159 18.6159 18.6159 18.6159 18.7723 18.7723 18.7723 18.7723 18.8313 18.8313 18.8313 18.8313 19.1021 19.1021 19.1021 19.1021 19.1665 19.1665 19.1665 19.1665 19.2202 19.2202 19.2202 19.2202 19.3939 19.3939 19.3939 19.3939 19.6719 19.6719 19.6719 19.6719 19.8169 19.8169 19.8169 19.8169 19.8831 19.8831 19.8831 19.8831 20.0254 20.0254 20.0254 20.0254 20.0342 20.0342 20.0342 20.0342 20.1235 20.1235 20.1235 20.1235 20.2888 20.2888 20.2888 20.2888 20.4499 20.4499 20.4499 20.4499 21.1452 21.1452 21.1452 21.1452 21.1657 21.1657 21.1657 21.1657 21.2363 21.2363 21.2363 21.2363 21.3289 21.3289 21.3289 21.3289 21.6257 21.6257 21.6257 21.6257 21.8318 21.8318 21.8318 21.8318 21.8847 21.8847 21.8847 21.8847 22.0197 22.0197 22.0197 22.0197 22.1273 22.1273 22.1273 22.1273 22.2308 22.2308 22.2308 22.2308 22.6338 22.6338 22.6338 22.6338 22.9623 22.9623 22.9623 22.9623 23.6522 23.6522 23.6522 23.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9989 0.9989 0.9979 0.9979 0.9979 0.9979 0.4026 0.4026 0.4026 0.4026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 24159 PWs) bands (ev): -71.6387 -71.6387 -71.6349 -71.6349 -71.6303 -71.6303 -71.6266 -71.6266 -71.6208 -71.6208 -71.6169 -71.6169 -71.6122 -71.6122 -71.6089 -71.6089 -41.1730 -41.1730 -41.1300 -41.1299 -41.1124 -41.1123 -41.1094 -41.1094 -41.0715 -41.0715 -41.0625 -41.0625 -41.0571 -41.0571 -41.0338 -41.0338 -41.0201 -41.0201 -41.0077 -41.0077 -41.0005 -41.0005 -40.9986 -40.9986 -37.3246 -37.3244 -37.3169 -37.3161 -37.3074 -37.3069 -37.2994 -37.2990 -37.2861 -37.2856 -37.2778 -37.2775 -37.2679 -37.2674 -37.2597 -37.2596 -35.6255 -35.6235 -35.6134 -35.6112 -35.6040 -35.5952 -35.5945 -35.5889 -35.5852 -35.5817 -35.5797 -35.5738 -35.5730 -35.5677 -35.5579 -35.5567 -35.5477 -35.5436 -35.5381 -35.5345 -35.5258 -35.5204 -35.5203 -35.5159 -35.5139 -35.5137 -35.5114 -35.5061 -35.5015 -35.4986 -35.4913 -35.4891 -17.1374 -17.1150 -17.1123 -17.0816 -17.0802 -17.0722 -17.0520 -17.0193 -17.0121 -17.0069 -16.9729 -16.9663 -16.9466 -16.9328 -16.9301 -16.9254 -16.8506 -16.8502 -16.8486 -16.8152 -16.8081 -16.7805 -16.6897 -16.6878 -14.9172 -14.8829 -14.8555 -14.7877 -14.7641 -14.7630 -14.7410 -14.7203 -14.7054 -14.6456 -14.6334 -14.6117 -14.6074 -14.5691 -14.5491 -14.5313 -14.5239 -14.5114 -14.4981 -14.4686 -14.4637 -14.4373 -14.4293 -14.4265 -14.3872 -14.3532 -14.3420 -14.3367 -14.2925 -14.2671 -14.2614 -14.2605 -14.2292 -14.2173 -14.2166 -14.1811 -14.1703 -14.1578 -14.1451 -14.0997 -14.0938 -14.0927 -14.0752 -14.0700 -14.0630 -14.0524 -14.0399 -14.0160 3.2821 3.2833 3.8060 3.8182 4.1762 4.1828 4.3892 4.3990 12.0462 12.0492 12.4000 12.4137 12.5837 12.6126 12.9693 12.9694 13.2968 13.3266 13.3671 13.3725 13.3947 13.3988 13.6531 13.6630 14.0462 14.0495 14.0862 14.1079 14.3045 14.3625 14.5103 14.5332 14.8624 14.8644 15.3061 15.3111 15.3852 15.4073 15.4942 15.5001 15.6354 15.6408 15.7316 15.7365 16.0857 16.0879 16.1392 16.1467 16.3402 16.3418 16.5724 16.5733 16.6443 16.6467 16.6521 16.6534 16.7143 16.7212 16.7959 16.8049 16.8936 16.9091 16.9311 16.9337 17.0044 17.0104 17.0245 17.0331 17.0769 17.0826 17.2153 17.2197 17.3209 17.3296 17.3628 17.3734 17.4724 17.4747 17.5361 17.5364 17.5653 17.5692 17.6459 17.6598 17.7658 17.7686 17.7703 17.7774 17.8505 17.8638 17.8790 17.8885 17.9012 17.9131 17.9351 17.9500 17.9769 17.9844 18.0062 18.0319 18.0889 18.0994 18.1402 18.1668 18.2081 18.2301 18.2888 18.3062 18.3481 18.3659 18.3802 18.3963 18.5036 18.5094 18.5252 18.5253 18.6353 18.6535 18.7442 18.7630 18.7639 18.7906 18.9235 18.9487 18.9522 18.9602 18.9616 19.0091 19.0253 19.0354 19.0484 19.1132 19.1229 19.1451 19.2040 19.2119 19.3179 19.3183 19.3556 19.3713 19.4256 19.4763 19.4872 19.5171 19.5269 19.5319 19.6007 19.6436 19.6866 19.6878 19.6972 19.7320 19.7396 19.7412 19.7842 19.7944 19.8223 19.8321 19.9722 19.9754 20.0321 20.0428 20.1297 20.1437 20.1463 20.1542 20.1683 20.1789 20.2235 20.2337 20.2984 20.3310 20.6647 20.6866 20.7059 20.7169 20.8625 20.9102 20.9487 20.9535 21.0533 21.0769 21.1362 21.1415 21.1518 21.1562 21.1683 21.2413 21.3934 21.4445 21.4495 21.4869 21.6193 21.6336 21.7342 21.7349 21.8012 21.8254 21.8322 21.8733 21.8894 21.9061 21.9122 21.9561 22.0912 22.0986 22.1481 22.1968 22.2678 22.2824 22.2980 22.3059 22.3315 22.3495 22.4255 22.4645 22.5394 22.5472 22.6082 22.6245 22.7717 22.7806 23.0278 23.0282 23.1627 23.1859 23.1964 23.2604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9961 0.2996 0.1326 0.1120 0.0659 0.0244 0.0114 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 24154 PWs) bands (ev): -71.6369 -71.6369 -71.6369 -71.6369 -71.6294 -71.6294 -71.6294 -71.6294 -71.6177 -71.6177 -71.6177 -71.6177 -71.6106 -71.6106 -71.6106 -71.6106 -41.1515 -41.1515 -41.1515 -41.1515 -41.1125 -41.1125 -41.1125 -41.1125 -41.0695 -41.0695 -41.0695 -41.0695 -41.0467 -41.0467 -41.0467 -41.0467 -41.0085 -41.0085 -41.0085 -41.0085 -40.9995 -40.9995 -40.9995 -40.9995 -37.3205 -37.3205 -37.3201 -37.3201 -37.3054 -37.3054 -37.3050 -37.3050 -37.2799 -37.2799 -37.2795 -37.2795 -37.2641 -37.2641 -37.2638 -37.2638 -35.6272 -35.6272 -35.6121 -35.6121 -35.5985 -35.5985 -35.5886 -35.5886 -35.5846 -35.5846 -35.5758 -35.5758 -35.5701 -35.5701 -35.5584 -35.5584 -35.5460 -35.5460 -35.5344 -35.5344 -35.5265 -35.5265 -35.5176 -35.5176 -35.5136 -35.5136 -35.5101 -35.5101 -35.5004 -35.5004 -35.4880 -35.4880 -17.1286 -17.1286 -17.1084 -17.1084 -17.0788 -17.0788 -17.0398 -17.0398 -16.9895 -16.9895 -16.9684 -16.9684 -16.9422 -16.9422 -16.9285 -16.9285 -16.8492 -16.8492 -16.8309 -16.8309 -16.7453 -16.7453 -16.7382 -16.7382 -14.9052 -14.9052 -14.8220 -14.8220 -14.7490 -14.7490 -14.7129 -14.7129 -14.6700 -14.6700 -14.6230 -14.6230 -14.5964 -14.5964 -14.5615 -14.5615 -14.5206 -14.5206 -14.4918 -14.4918 -14.4703 -14.4703 -14.4083 -14.4083 -14.3642 -14.3642 -14.3188 -14.3188 -14.3018 -14.3018 -14.2641 -14.2641 -14.2391 -14.2391 -14.1725 -14.1725 -14.1570 -14.1570 -14.1285 -14.1285 -14.0958 -14.0958 -14.0788 -14.0788 -14.0490 -14.0490 -14.0317 -14.0317 3.5718 3.5718 3.5787 3.5787 4.2349 4.2349 4.2517 4.2517 12.2819 12.2819 12.2998 12.2998 12.9102 12.9102 12.9213 12.9213 13.1425 13.1425 13.1675 13.1675 13.7646 13.7646 13.7957 13.7957 13.9721 13.9721 14.0119 14.0119 14.5473 14.5473 14.5653 14.5653 14.7245 14.7245 14.7482 14.7482 15.3919 15.3919 15.4056 15.4056 15.6099 15.6099 15.6228 15.6228 15.9647 15.9647 15.9705 15.9705 16.5294 16.5294 16.5348 16.5348 16.6804 16.6804 16.6852 16.6852 16.7693 16.7693 16.7746 16.7746 16.8233 16.8233 16.8271 16.8271 17.0194 17.0194 17.0309 17.0309 17.1800 17.1800 17.1889 17.1889 17.3746 17.3746 17.3858 17.3858 17.4678 17.4678 17.4742 17.4742 17.6673 17.6673 17.6717 17.6717 17.6922 17.6922 17.6992 17.6992 17.8464 17.8464 17.8566 17.8566 17.9807 17.9807 17.9957 17.9957 18.0780 18.0780 18.0879 18.0879 18.2400 18.2400 18.2507 18.2507 18.2593 18.2593 18.2980 18.2980 18.3719 18.3719 18.3900 18.3900 18.5452 18.5452 18.5684 18.5684 18.7503 18.7503 18.7679 18.7679 18.8080 18.8080 18.8293 18.8293 18.9103 18.9103 18.9461 18.9461 19.0432 19.0432 19.1324 19.1324 19.1931 19.1931 19.1977 19.1977 19.3341 19.3341 19.3715 19.3715 19.4198 19.4198 19.4236 19.4236 19.5564 19.5564 19.5759 19.5759 19.6752 19.6752 19.6848 19.6848 19.8207 19.8207 19.8395 19.8395 19.8728 19.8728 19.8791 19.8791 19.9941 19.9941 20.0110 20.0110 20.1482 20.1482 20.1531 20.1531 20.2964 20.2964 20.3247 20.3247 20.5395 20.5395 20.5620 20.5620 20.9577 20.9577 20.9736 20.9736 21.1624 21.1624 21.1765 21.1765 21.2507 21.2507 21.2921 21.2921 21.4593 21.4593 21.4814 21.4814 21.5673 21.5673 21.6122 21.6122 21.8070 21.8070 21.8434 21.8434 21.9141 21.9141 21.9466 21.9466 21.9925 21.9925 22.0172 22.0172 22.2905 22.2905 22.3010 22.3010 22.3894 22.3894 22.4061 22.4061 22.4987 22.4987 22.5214 22.5214 22.9746 22.9746 22.9946 22.9946 23.3433 23.3433 23.3578 23.3578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.0986 0.0986 0.0712 0.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 24172 PWs) bands (ev): -71.6361 -71.6361 -71.6361 -71.6361 -71.6311 -71.6311 -71.6311 -71.6311 -71.6164 -71.6164 -71.6164 -71.6164 -71.6114 -71.6114 -71.6114 -71.6114 -41.1422 -41.1422 -41.1422 -41.1422 -41.1235 -41.1235 -41.1234 -41.1234 -41.0675 -41.0675 -41.0675 -41.0675 -41.0522 -41.0522 -41.0522 -41.0522 -41.0025 -41.0025 -41.0025 -41.0025 -41.0004 -41.0004 -41.0004 -41.0004 -37.3189 -37.3189 -37.3185 -37.3185 -37.3087 -37.3087 -37.3083 -37.3083 -37.2766 -37.2766 -37.2763 -37.2763 -37.2657 -37.2657 -37.2654 -37.2654 -35.6300 -35.6300 -35.6101 -35.6101 -35.5963 -35.5963 -35.5908 -35.5908 -35.5810 -35.5810 -35.5778 -35.5778 -35.5681 -35.5681 -35.5632 -35.5632 -35.5410 -35.5410 -35.5358 -35.5358 -35.5271 -35.5271 -35.5191 -35.5191 -35.5133 -35.5133 -35.5107 -35.5107 -35.5022 -35.5022 -35.4858 -35.4858 -17.1257 -17.1257 -17.1157 -17.1157 -17.0882 -17.0882 -17.0415 -17.0415 -16.9709 -16.9709 -16.9680 -16.9680 -16.9384 -16.9384 -16.9358 -16.9358 -16.8319 -16.8319 -16.8036 -16.8036 -16.7694 -16.7694 -16.7597 -16.7597 -14.9133 -14.9133 -14.8110 -14.8110 -14.7460 -14.7460 -14.7000 -14.7000 -14.6487 -14.6487 -14.6149 -14.6149 -14.5910 -14.5910 -14.5832 -14.5832 -14.5492 -14.5492 -14.5131 -14.5131 -14.4545 -14.4545 -14.3798 -14.3798 -14.3730 -14.3730 -14.3596 -14.3596 -14.2818 -14.2818 -14.2817 -14.2817 -14.2265 -14.2265 -14.1708 -14.1708 -14.1358 -14.1358 -14.1246 -14.1246 -14.1014 -14.1014 -14.0945 -14.0945 -14.0425 -14.0425 -14.0352 -14.0352 3.6793 3.6793 3.6839 3.6839 4.1187 4.1187 4.1239 4.1239 12.6258 12.6258 12.6373 12.6373 12.7305 12.7305 12.7413 12.7413 13.2579 13.2579 13.2611 13.2611 13.4763 13.4763 13.4845 13.4845 14.1618 14.1618 14.1751 14.1751 14.5083 14.5083 14.5199 14.5199 14.9953 14.9953 15.0010 15.0010 15.0570 15.0570 15.0605 15.0605 15.5284 15.5284 15.5332 15.5332 15.8060 15.8060 15.8098 15.8098 16.5030 16.5030 16.5034 16.5034 16.6371 16.6371 16.6383 16.6383 16.7219 16.7219 16.7237 16.7237 16.8162 16.8162 16.8198 16.8198 17.0573 17.0573 17.0681 17.0681 17.1712 17.1712 17.1726 17.1726 17.4407 17.4407 17.4447 17.4447 17.5102 17.5102 17.5247 17.5247 17.5933 17.5933 17.5938 17.5938 17.6513 17.6513 17.6562 17.6562 17.9892 17.9892 18.0040 18.0040 18.0171 18.0171 18.0202 18.0202 18.0679 18.0679 18.0805 18.0805 18.2092 18.2092 18.2333 18.2333 18.3952 18.3952 18.4105 18.4105 18.4801 18.4801 18.4989 18.4989 18.5704 18.5704 18.5785 18.5785 18.7039 18.7039 18.7145 18.7145 18.8678 18.8678 18.8886 18.8886 18.9744 18.9744 18.9747 18.9747 19.0909 19.0909 19.0948 19.0948 19.1743 19.1743 19.1873 19.1873 19.2627 19.2627 19.2672 19.2672 19.3555 19.3555 19.3764 19.3764 19.6160 19.6160 19.6238 19.6238 19.6959 19.6959 19.7177 19.7177 19.9030 19.9030 19.9193 19.9193 19.9291 19.9291 19.9371 19.9371 19.9749 19.9749 19.9776 19.9776 20.0900 20.0900 20.1080 20.1080 20.1677 20.1677 20.1771 20.1771 20.5039 20.5039 20.5281 20.5281 21.0770 21.0770 21.1043 21.1043 21.2332 21.2332 21.2410 21.2410 21.3069 21.3069 21.3276 21.3276 21.3505 21.3505 21.3746 21.3746 21.6144 21.6144 21.6176 21.6176 21.7203 21.7203 21.7313 21.7313 21.9023 21.9023 21.9105 21.9105 21.9729 21.9729 21.9842 21.9842 22.2149 22.2149 22.2275 22.2275 22.4254 22.4254 22.4336 22.4336 22.5345 22.5345 22.5464 22.5464 22.8819 22.8819 22.8852 22.8852 23.5889 23.5889 23.5998 23.5998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8874 0.8874 0.6779 0.6779 0.0255 0.0255 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 24248 PWs) bands (ev): -71.6343 -71.6343 -71.6343 -71.6343 -71.6343 -71.6343 -71.6343 -71.6343 -71.6139 -71.6139 -71.6139 -71.6139 -71.6139 -71.6139 -71.6139 -71.6139 -41.1315 -41.1315 -41.1315 -41.1315 -41.1315 -41.1315 -41.1314 -41.1314 -41.0642 -41.0642 -41.0642 -41.0642 -41.0642 -41.0642 -41.0642 -41.0642 -40.9985 -40.9985 -40.9985 -40.9985 -40.9985 -40.9985 -40.9985 -40.9985 -37.3146 -37.3146 -37.3146 -37.3146 -37.3146 -37.3146 -37.3136 -37.3136 -37.2706 -37.2706 -37.2706 -37.2706 -37.2706 -37.2706 -37.2699 -37.2699 -35.6331 -35.6331 -35.5988 -35.5988 -35.5988 -35.5988 -35.5988 -35.5988 -35.5807 -35.5807 -35.5695 -35.5695 -35.5695 -35.5695 -35.5695 -35.5695 -35.5345 -35.5345 -35.5345 -35.5345 -35.5345 -35.5345 -35.5177 -35.5177 -35.5100 -35.5100 -35.5100 -35.5100 -35.5100 -35.5100 -35.4833 -35.4833 -17.1152 -17.1152 -17.1152 -17.1152 -17.1152 -17.1152 -17.0426 -17.0426 -16.9444 -16.9444 -16.9444 -16.9444 -16.9444 -16.9444 -16.9360 -16.9360 -16.8450 -16.8450 -16.7827 -16.7827 -16.7827 -16.7827 -16.7827 -16.7827 -14.9309 -14.9309 -14.7474 -14.7474 -14.7474 -14.7474 -14.7474 -14.7474 -14.5990 -14.5990 -14.5990 -14.5990 -14.5990 -14.5990 -14.5797 -14.5797 -14.5288 -14.5288 -14.5288 -14.5288 -14.5288 -14.5288 -14.3993 -14.3993 -14.3379 -14.3379 -14.3379 -14.3379 -14.3379 -14.3379 -14.2638 -14.2638 -14.2294 -14.2294 -14.1430 -14.1430 -14.1430 -14.1430 -14.1430 -14.1430 -14.0716 -14.0716 -14.0716 -14.0716 -14.0716 -14.0716 -14.0451 -14.0451 3.8922 3.8922 3.8922 3.8922 3.8922 3.8922 3.9060 3.9060 12.6736 12.6736 12.7031 12.7031 12.7031 12.7031 12.7031 12.7031 13.6413 13.6413 13.6802 13.6802 13.6802 13.6802 13.6802 13.6802 13.9967 13.9967 13.9967 13.9967 13.9967 13.9967 14.0596 14.0596 15.1247 15.1247 15.1247 15.1247 15.1247 15.1247 15.1316 15.1316 15.5183 15.5183 15.5183 15.5183 15.5183 15.5183 15.5329 15.5329 16.5154 16.5154 16.5251 16.5251 16.5251 16.5251 16.5251 16.5251 16.6691 16.6691 16.6691 16.6691 16.6691 16.6691 16.6763 16.6763 17.2549 17.2549 17.2549 17.2549 17.2549 17.2549 17.2719 17.2719 17.3426 17.3426 17.3426 17.3426 17.3426 17.3426 17.3645 17.3645 17.5586 17.5586 17.5586 17.5586 17.5586 17.5586 17.5607 17.5607 18.1024 18.1024 18.1116 18.1116 18.1116 18.1116 18.1116 18.1116 18.1853 18.1853 18.1853 18.1853 18.1853 18.1853 18.1916 18.1916 18.4519 18.4519 18.5229 18.5229 18.5229 18.5229 18.5229 18.5229 18.6126 18.6126 18.6126 18.6126 18.6126 18.6126 18.6849 18.6849 19.0604 19.0604 19.0604 19.0604 19.0604 19.0604 19.0914 19.0914 19.1741 19.1741 19.1918 19.1918 19.1918 19.1918 19.1918 19.1918 19.2125 19.2125 19.3066 19.3066 19.3066 19.3066 19.3066 19.3066 19.5680 19.5680 19.6260 19.6260 19.6260 19.6260 19.6260 19.6260 19.9636 19.9636 19.9636 19.9636 19.9636 19.9636 19.9887 19.9887 19.9889 19.9889 20.0019 20.0019 20.0019 20.0019 20.0019 20.0019 20.2112 20.2112 20.2473 20.2473 20.2473 20.2473 20.2473 20.2473 21.0525 21.0525 21.0525 21.0525 21.0525 21.0525 21.0765 21.0765 21.4239 21.4239 21.4239 21.4239 21.4239 21.4239 21.4969 21.4969 21.8034 21.8034 21.8034 21.8034 21.8034 21.8034 21.8195 21.8195 21.9313 21.9313 21.9313 21.9313 21.9313 21.9313 21.9614 21.9614 22.0280 22.0280 22.0811 22.0811 22.0811 22.0811 22.0811 22.0811 23.1055 23.1055 23.1055 23.1055 23.1055 23.1055 23.1210 23.1210 23.3782 23.3782 23.3782 23.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.0011 0.0011 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.1181 ev ! total energy = -4005.20202112 Ry Harris-Foulkes estimate = -4005.20202112 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1388.86095668 Ry hartree contribution = 904.66934296 Ry xc contribution = -488.74891139 Ry ewald contribution = -3032.26001804 Ry smearing contrib. (-TS) = -0.00147797 Ry convergence has been achieved in 14 iterations Writing output data file Co2Mo3N.save init_run : 17.83s CPU 13.72s WALL ( 1 calls) electrons : 883.98s CPU 731.75s WALL ( 1 calls) Called by init_run: wfcinit : 16.14s CPU 12.72s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 733.16s CPU 652.21s WALL ( 14 calls) sum_band : 138.08s CPU 71.93s WALL ( 14 calls) v_of_rho : 0.21s CPU 0.12s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.20s CPU 0.11s WALL ( 15 calls) newd : 12.60s CPU 7.39s WALL ( 15 calls) mix_rho : 0.34s CPU 0.19s WALL ( 14 calls) Called by c_bands: init_us_2 : 2.74s CPU 1.42s WALL ( 290 calls) cegterg : 693.07s CPU 631.24s WALL ( 140 calls) Called by sum_band: sum_band:bec : 9.52s CPU 4.83s WALL ( 140 calls) addusdens : 3.82s CPU 2.72s WALL ( 14 calls) Called by *egterg: h_psi : 297.31s CPU 234.27s WALL ( 524 calls) s_psi : 63.82s CPU 63.91s WALL ( 524 calls) g_psi : 1.02s CPU 1.01s WALL ( 374 calls) cdiaghg : 197.25s CPU 200.92s WALL ( 514 calls) cegterg:over : 54.32s CPU 54.33s WALL ( 374 calls) cegterg:upda : 37.64s CPU 38.50s WALL ( 374 calls) cegterg:last : 21.40s CPU 21.49s WALL ( 140 calls) cdiaghg:chol : 13.52s CPU 13.82s WALL ( 514 calls) cdiaghg:inve : 10.94s CPU 11.13s WALL ( 514 calls) cdiaghg:para : 24.79s CPU 25.22s WALL ( 1028 calls) Called by h_psi: h_psi:vloc : 189.86s CPU 127.13s WALL ( 524 calls) h_psi:vnl : 104.02s CPU 104.58s WALL ( 524 calls) add_vuspsi : 53.08s CPU 53.56s WALL ( 524 calls) General routines calbec : 107.98s CPU 80.05s WALL ( 664 calls) fft : 0.81s CPU 0.42s WALL ( 449 calls) ffts : 0.13s CPU 0.07s WALL ( 116 calls) fftw : 237.45s CPU 148.31s WALL ( 666156 calls) interpolate : 0.26s CPU 0.13s WALL ( 116 calls) Parallel routines fft_scatter : 86.20s CPU 66.10s WALL ( 666721 calls) PWSCF : 15m16.20s CPU 12m55.98s WALL This run was terminated on: 0:43:58 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=